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BioLiP

PDB CCD ID: FJ6
Number of entries in BioLiP: 1
Chemical formula: C23 H24 N2 O5
InChI: InChI=1S/C23H24N2O5/c1-12(2)16-10-17(19(27)11-18(16)26)21-20(13-6-8-15(29-3)9-7-13)23(30-25-21)24-22(28)14-4-5-14/h6-12,14,26-27H,4-5H2,1-3H3,(H,24,28)
InChIKey: AVNWJTBEPNSVIJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(Nc2onc(c1c(O)cc(O)c(c1)C(C)C)c2c3ccc(OC)cc3)C4CC4
OpenEye OEToolkits 1.7.6CC(C)c1cc(c(cc1O)O)c2c(c(on2)NC(=O)C3CC3)c4ccc(cc4)OC
CACTVS 3.385COc1ccc(cc1)c2c(NC(=O)C3CC3)onc2c4cc(C(C)C)c(O)cc4O
Name:N-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl}cyclopropanecarboxamide
ChEMBL: CHEMBL3342597
ZINC: ZINC000098208891
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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